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Section GOLD

Index of all sections. This section is located at __ROOT__%MOTION%GEO_OPT%TRANSITION_STATE%DIMER%ROT_OPT%CG%LINE_SEARCH%GOLD.

Provides parameters to tune the line search for the gold search. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

INITIAL_STEP
INITIAL_STEP {real}
Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts
This optional keyword expects a real. Default unit: [internal_cp2k], default value: 2.0000000000000001E-01 internal_cp2k
BRACK_LIMIT
BRACK_LIMIT {real}
Limit in 1D bracketing during line search in Conjugate Gradients Optimization.
This optional keyword expects a real. Default unit: [internal_cp2k], default value: 1.0000000000000000E+02 internal_cp2k
BRENT_TOL
BRENT_TOL {real}
Tolerance requested during Brent line search in Conjugate Gradients Optimization.
This optional keyword expects a real. Default unit: [internal_cp2k], default value: 1.0000000000000000E-02 internal_cp2k
BRENT_MAX_ITER
BRENT_MAX_ITER {integer}
Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)
This optional keyword expects an integer. Default value: 100


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